6O5A

Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 with a substrate analog p2-NC in P61

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-28
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 61
Unit cell lengths	63.833, 63.833, 83.039
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.220 - 1.670
R-factor	0.17753
Rwork	0.176
R-free	0.21617
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sgu
RMSD bond length	0.019
RMSD bond angle	2.238
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.730
High resolution limit [Å]	1.670	1.670
Rmerge	0.057	0.444
Rpim	0.029	0.340
Number of reflections	21945	1989
<I/σ(I)>	16.9	2
Completeness [%]	98.4	89.2
Redundancy	4.4	2.3
CC(1/2)		0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	35% TacsimateTM, pH 7.0 (Hampton Research Corp., Aliso Viejo, CA). Tacsimate contains 1.83 M malonic acid, 0.25 M ammonium citrate tribasic, 0.12 M succinic acid, 0.3 M DL-malic acid, 0.4 M sodium acetate trihydrate, 0.5 M sodium formate, and 0.16 M ammonium tartrate dibasic.